Molecular integrals for slater type orbitals using coulomb sturmians
Research output: Contribution to journal › Journal article › Research › peer-review
James Emil Avery, John Scales Avery
The use of Slater type orbitals in molecular calculations is hindered by the slowness of integral evaluation. In the present paper, we introduce a method for overcoming this problem by expanding STO's in terms of Coulomb Sturmians, for which the problem of evaluating molecular integrals rapidly has been satisfactorily solved using methods based on the theory of hyperspherical harmonics.
|Journal||Journal of Mathematical Chemistry|
|Number of pages||12|
|Publication status||Published - 12 Jan 2014|